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Th4Bi2PIr

Alexandria ALEX

Alex-ID: agm004837460 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4Bi2PIr
Alex-ID
agm004837460
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.97
ų
Cell a
4.2470
Å
Cell b
7.5737
Å
Cell c
7.8454
Å
α angle
108.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Bi2PIr
Th
4.00 · 50.0%
Bi
2.00 · 25.0%
P
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.9132
eV/atom
Corrected total energy
-59.0283
eV
Raw total energy
-59.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
6.0202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th2BiP Th5Bi3P Th3Bi4 ThIr

Computed at

2022-07-19 08:42:47.497213

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004837460).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004837460
data_agm004837460
_cell_length_a     4.24697
_cell_length_b     7.57365
_cell_length_c     7.84538
_cell_angle_alpha  108.74015
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.96915
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.50000 0.22402 0.20530 1.00000
  Th2 Th 0.50000 0.77598 0.79470 1.00000
  Th3 Th 0.00000 0.26238 0.78617 1.00000
  Th4 Th 0.00000 0.73762 0.21383 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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